Wall clock time and date at job start Tue Jan 14 2020 11:52:24 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53006 * 1 3 3 C 1.53004 * 110.43971 * 2 1 4 4 O 1.44313 * 110.39087 * 122.35927 * 2 1 3 5 Xx 1.43475 * 104.65841 * 95.12931 * 4 2 1 6 5 C 1.56993 * 127.55357 * 219.56485 * 5 4 2 7 6 C 1.52116 * 115.38119 * 248.08452 * 6 5 4 8 7 C 1.51974 * 115.35690 * 180.02562 * 6 5 4 9 8 C 1.52608 * 120.26967 * 210.05292 * 8 6 5 10 9 N 1.45545 * 110.78662 * 13.28738 * 9 8 6 11 10 C 1.34772 * 118.82599 * 140.49492 * 10 9 8 12 11 O 1.21276 * 120.00482 * 0.02562 * 11 10 9 13 12 C 1.50706 * 119.99717 * 179.97438 * 11 10 9 14 13 S 1.80997 * 109.47087 * 179.97438 * 13 11 10 15 14 C 1.76204 * 99.99905 * 179.97438 * 14 13 11 16 15 N 1.30181 * 125.67770 * 359.69449 * 15 14 13 17 16 N 1.40170 * 108.03072 * 179.90667 * 16 15 14 18 17 C 1.34900 * 107.41413 * 0.35595 * 17 16 15 19 18 O 1.21824 * 126.21536 * 179.76761 * 18 17 16 20 19 N 1.34798 * 107.57195 * 359.79070 * 18 17 16 21 20 C 1.45311 * 122.34078 * 320.46958 * 10 9 8 22 21 C 1.51028 * 112.42989 * 55.18458 * 21 10 9 23 22 O 1.43470 * 104.88998 * 39.58869 * 5 4 2 24 23 C 1.44315 * 104.66052 * 320.40882 * 23 5 4 25 24 C 1.53002 * 110.39090 * 142.48441 * 24 23 5 26 25 C 1.52988 * 110.39369 * 264.75677 * 24 23 5 27 26 H 1.09002 * 109.46974 * 299.09238 * 1 2 3 28 27 H 1.09005 * 109.46667 * 59.09230 * 1 2 3 29 28 H 1.08990 * 109.46968 * 179.09056 * 1 2 3 30 29 H 1.09001 * 109.46989 * 180.90662 * 3 2 1 31 30 H 1.09001 * 109.46681 * 300.90945 * 3 2 1 32 31 H 1.09002 * 109.46660 * 60.90443 * 3 2 1 33 32 H 1.08995 * 117.53923 * 1.24271 * 7 6 5 34 33 H 1.09004 * 117.54290 * 146.50751 * 7 6 5 35 34 H 1.08998 * 117.35322 * 358.95258 * 8 6 5 36 35 H 1.08998 * 109.21334 * 133.61915 * 9 8 6 37 36 H 1.09000 * 109.21425 * 252.94960 * 9 8 6 38 37 H 1.08997 * 109.47142 * 300.00479 * 13 11 10 39 38 H 1.08999 * 109.47029 * 60.00201 * 13 11 10 40 39 H 0.97006 * 126.29199 * 180.14957 * 17 16 15 41 40 H 1.08997 * 108.97717 * 176.54081 * 21 10 9 42 41 H 1.09000 * 108.97795 * 295.33106 * 21 10 9 43 42 H 1.09000 * 109.89107 * 197.73519 * 22 21 10 44 43 H 1.09001 * 107.26568 * 79.78223 * 22 21 10 45 44 H 1.08998 * 109.47520 * 61.44947 * 25 24 23 46 45 H 1.09002 * 109.47500 * 181.45770 * 25 24 23 47 46 H 1.09009 * 109.46879 * 301.45289 * 25 24 23 48 47 H 1.09001 * 109.47433 * 58.54611 * 26 24 23 49 48 H 1.08996 * 109.47467 * 178.54887 * 26 24 23 50 49 H 1.09000 * 109.47292 * 298.54805 * 26 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0644 1.4337 0.0000 4 8 2.0329 -0.7240 1.1426 5 6 2.0006 -3.4083 1.3927 6 6 3.2391 -4.1973 1.7895 7 6 2.3653 -4.6600 0.6119 8 6 1.5912 -5.9567 0.8318 9 7 0.3681 -5.7075 1.5803 10 6 -0.7525 -6.3711 1.2337 11 8 -0.7299 -7.1599 0.3128 12 6 -2.0335 -6.1337 1.9912 13 16 -3.3476 -7.1635 1.2919 14 6 -4.6886 -6.6992 2.3364 15 7 -4.6275 -5.8432 3.3153 16 7 -5.9013 -5.7532 3.8931 17 6 -6.7107 -6.5963 3.2194 18 8 -7.8928 -6.7903 3.4411 19 7 -5.9739 -7.1856 2.2567 20 6 0.3124 -4.7691 2.6884 21 6 0.7904 -3.3900 2.3002 22 8 2.8255 -1.8653 -0.6585 23 6 2.0674 -0.7738 -1.2212 24 6 2.9732 0.1250 -2.0654 25 6 0.9107 -1.3086 -2.0676 26 1 -0.3633 0.4997 0.8980 27 1 -0.3633 0.5279 -0.8818 28 1 -0.3633 -1.0275 -0.0163 29 1 3.1541 1.4153 -0.0163 30 1 1.6966 1.9585 -0.8817 31 1 1.7230 1.9486 0.8980 32 1 4.2105 -3.7618 1.5554 33 1 3.1929 -4.7786 2.7105 34 1 2.7670 -4.5246 -0.3923 35 1 1.3377 -6.3915 -0.1350 36 1 2.2151 -6.6572 1.3870 37 1 -1.8885 -6.3917 3.0402 38 1 -2.3139 -5.0835 1.9108 39 1 -6.1537 -5.1906 4.6419 40 1 -0.7144 -4.7066 3.0487 41 1 0.9490 -5.1341 3.4944 42 1 1.0310 -2.8155 3.1947 43 1 -0.0311 -2.8975 1.7799 44 1 3.3903 -0.4520 -2.8907 45 1 2.3918 0.9576 -2.4614 46 1 3.7830 0.5098 -1.4453 47 1 0.2669 -1.9342 -1.4493 48 1 0.3336 -0.4731 -2.4637 49 1 1.3074 -1.8998 -2.8930 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300024358185.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:52:24 Heat of formation + Delta-G solvation = 106.135098 kcal Electronic energy + Delta-G solvation = -33981.131790 eV Core-core repulsion = 29307.806719 eV Total energy + Delta-G solvation = -4673.325071 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 368.170 amu Computer time = 5.34 seconds Orbital eigenvalues (eV) -41.21642 -39.40723 -38.82614 -38.40018 -35.34066 -34.95401 -33.07206 -32.60987 -30.86545 -30.55839 -30.11382 -29.19792 -28.81001 -27.99504 -26.86600 -25.70023 -25.00804 -22.33914 -22.22086 -21.47108 -20.86392 -19.41013 -18.34213 -17.80880 -17.59123 -16.93907 -16.30734 -16.21118 -15.87126 -15.49263 -15.40212 -15.27471 -14.97986 -14.71429 -14.58429 -14.22668 -14.00431 -13.70640 -13.48596 -13.46919 -13.30082 -13.04014 -12.73411 -12.70329 -12.63035 -12.51473 -12.36694 -12.26138 -12.10804 -12.09195 -11.55805 -11.41680 -11.23028 -11.21335 -11.09557 -10.94070 -10.89413 -10.86037 -10.26718 -10.04007 -9.46810 -9.11963 -8.85523 -8.78019 -8.41648 -8.23834 -7.93604 -7.02810 -6.32132 -4.63818 -1.53172 1.69640 2.20072 2.38589 2.70638 2.77992 3.33047 3.45084 3.60884 3.61360 3.92001 4.12515 4.30743 4.39796 4.54967 4.60855 4.74557 4.75971 4.79715 4.86393 4.88020 4.99666 5.02247 5.04644 5.08051 5.11417 5.21413 5.22756 5.27841 5.33717 5.34638 5.37674 5.39197 5.40063 5.54657 5.55964 5.58656 5.78574 5.81911 5.86714 5.92598 5.96890 6.16349 6.37890 6.60392 6.72345 6.93116 7.26772 7.52444 7.67028 8.08006 8.44990 9.91796 10.23178 Molecular weight = 368.17amu Principal moments of inertia in cm(-1) A = 0.011435 B = 0.002449 C = 0.002227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2448.134848 B =11429.679203 C =12571.458788 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.147 3.853 3 C -0.144 4.144 4 O -0.523 6.523 5 C 0.237 3.763 6 C -0.160 4.160 7 C -0.148 4.148 8 C 0.135 3.865 9 N -0.614 5.614 10 C 0.538 3.462 11 O -0.503 6.503 12 C -0.158 4.158 13 S 0.062 5.938 14 C 0.201 3.799 15 N -0.398 5.398 16 N -0.584 5.584 17 C 0.580 3.420 18 O -0.646 6.646 19 N -0.650 5.650 20 C 0.119 3.881 21 C -0.130 4.130 22 O -0.533 6.533 23 C 0.150 3.850 24 C -0.144 4.144 25 C -0.154 4.154 26 H 0.064 0.936 27 H 0.060 0.940 28 H 0.062 0.938 29 H 0.065 0.935 30 H 0.059 0.941 31 H 0.064 0.936 32 H 0.141 0.859 33 H 0.135 0.865 34 H 0.161 0.839 35 H 0.115 0.885 36 H 0.095 0.905 37 H 0.121 0.879 38 H 0.120 0.880 39 H 0.404 0.596 40 H 0.124 0.876 41 H 0.086 0.914 42 H 0.118 0.882 43 H 0.110 0.890 44 H 0.063 0.937 45 H 0.059 0.941 46 H 0.065 0.935 47 H 0.062 0.938 48 H 0.059 0.941 49 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.635 10.532 -3.203 27.898 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.212 4.212 2 C 0.087 3.913 3 C -0.201 4.201 4 O -0.459 6.459 5 C 0.232 3.768 6 C -0.196 4.196 7 C -0.166 4.166 8 C 0.012 3.988 9 N -0.349 5.349 10 C 0.325 3.675 11 O -0.377 6.377 12 C -0.309 4.309 13 S 0.287 5.713 14 C -0.192 4.192 15 N -0.242 5.242 16 N -0.333 5.333 17 C 0.272 3.728 18 O -0.529 6.529 19 N -0.424 5.424 20 C -0.005 4.005 21 C -0.168 4.168 22 O -0.470 6.470 23 C 0.090 3.910 24 C -0.201 4.201 25 C -0.211 4.211 26 H 0.083 0.917 27 H 0.078 0.922 28 H 0.081 0.919 29 H 0.084 0.916 30 H 0.078 0.922 31 H 0.082 0.918 32 H 0.159 0.841 33 H 0.153 0.847 34 H 0.178 0.822 35 H 0.133 0.867 36 H 0.113 0.887 37 H 0.139 0.861 38 H 0.138 0.862 39 H 0.244 0.756 40 H 0.142 0.858 41 H 0.104 0.896 42 H 0.136 0.864 43 H 0.128 0.872 44 H 0.082 0.918 45 H 0.078 0.922 46 H 0.084 0.916 47 H 0.081 0.919 48 H 0.078 0.922 49 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 25.484 8.751 -4.126 27.258 hybrid contribution -0.420 2.317 1.379 2.729 sum 25.063 11.068 -2.746 27.536 Atomic orbital electron populations 1.22523 0.94451 1.02448 1.01766 1.23175 0.91192 0.89183 0.87770 1.22412 1.02248 0.93842 1.01576 1.95021 1.79484 1.48942 1.22456 1.33139 0.95731 0.57711 0.90221 1.24722 0.98883 0.96123 0.99859 1.24134 1.01298 0.90808 1.00352 1.21204 0.85015 0.92856 0.99733 1.47351 1.10077 1.43206 1.34238 1.20108 0.83859 0.80047 0.83441 1.90765 1.84293 1.34023 1.28571 1.23616 0.95509 1.06966 1.04856 1.85744 0.94625 1.52280 1.38695 1.25890 0.98288 0.97544 0.97507 1.76812 1.03264 1.27927 1.16202 1.48603 1.07960 1.43054 1.33722 1.19505 0.87680 0.81933 0.83636 1.90711 1.13600 1.72975 1.75625 1.74381 1.00212 1.37275 1.30532 1.21361 1.05573 0.84924 0.88618 1.21685 0.96363 0.98850 0.99904 1.95000 1.66852 1.43429 1.41711 1.23135 0.91891 0.90809 0.85161 1.22418 0.99646 0.99215 0.98853 1.22506 0.98347 1.01036 0.99215 0.91718 0.92151 0.91895 0.91574 0.92174 0.91761 0.84095 0.84744 0.82165 0.86720 0.88739 0.86115 0.86187 0.75572 0.85773 0.89636 0.86368 0.87209 0.91826 0.92204 0.91598 0.91865 0.92205 0.91822 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -1.71 7.80 37.16 0.29 -1.42 16 2 C 0.15 1.91 1.57 -89.97 -0.14 1.77 16 3 C -0.14 -1.55 7.79 37.16 0.29 -1.26 16 4 O -0.52 -8.35 14.19 -59.50 -0.84 -9.19 16 5 C 0.24 1.88 6.33 -92.46 -0.59 1.29 16 6 C -0.16 -0.74 9.76 -26.78 -0.26 -1.01 16 7 C -0.15 -0.91 6.14 -90.95 -0.56 -1.47 16 8 C 0.13 0.84 6.22 -4.76 -0.03 0.81 16 9 N -0.61 -4.72 3.02 -176.82 -0.53 -5.25 16 10 C 0.54 6.38 7.65 -10.98 -0.08 6.30 16 11 O -0.50 -7.67 15.17 5.56 0.08 -7.59 16 12 C -0.16 -2.12 3.94 36.01 0.14 -1.98 16 13 S 0.06 1.21 21.45 -107.50 -2.31 -1.10 16 14 C 0.20 5.10 8.33 -88.20 -0.73 4.37 16 15 N -0.40 -9.71 11.98 30.72 0.37 -9.34 16 16 N -0.58 -15.37 7.39 27.70 0.20 -15.16 16 17 C 0.58 18.08 9.41 -86.79 -0.82 17.26 16 18 O -0.65 -21.88 18.06 5.08 0.09 -21.79 16 19 N -0.65 -19.79 11.63 -16.34 -0.19 -19.98 16 20 C 0.12 0.61 5.93 -5.67 -0.03 0.58 16 21 C -0.13 -0.79 5.97 -28.59 -0.17 -0.97 16 22 O -0.53 -8.39 13.90 -59.50 -0.83 -9.22 16 23 C 0.15 1.95 1.57 -89.98 -0.14 1.80 16 24 C -0.14 -1.55 7.79 37.16 0.29 -1.26 16 25 C -0.15 -1.71 7.79 37.15 0.29 -1.42 16 26 H 0.06 0.70 8.14 -51.93 -0.42 0.27 16 27 H 0.06 0.56 7.10 -51.93 -0.37 0.19 16 28 H 0.06 0.72 6.53 -51.93 -0.34 0.38 16 29 H 0.07 0.75 6.52 -51.93 -0.34 0.41 16 30 H 0.06 0.51 7.10 -51.93 -0.37 0.14 16 31 H 0.06 0.68 8.14 -51.93 -0.42 0.25 16 32 H 0.14 0.73 8.14 -51.93 -0.42 0.31 16 33 H 0.14 0.24 8.12 -51.93 -0.42 -0.19 16 34 H 0.16 1.17 7.97 -51.93 -0.41 0.75 16 35 H 0.11 0.90 7.01 -51.93 -0.36 0.53 16 36 H 0.09 0.39 8.12 -51.93 -0.42 -0.03 16 37 H 0.12 1.46 7.79 -51.92 -0.40 1.06 16 38 H 0.12 1.51 7.66 -51.92 -0.40 1.11 16 39 H 0.40 9.18 8.96 -182.54 -1.64 7.55 16 40 H 0.12 0.66 5.50 -51.93 -0.29 0.37 16 41 H 0.09 0.22 8.14 -51.93 -0.42 -0.21 16 42 H 0.12 0.58 8.14 -51.93 -0.42 0.16 16 43 H 0.11 0.82 8.13 -51.93 -0.42 0.40 16 44 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 45 H 0.06 0.51 7.10 -51.93 -0.37 0.14 16 46 H 0.07 0.74 6.52 -51.92 -0.34 0.40 16 47 H 0.06 0.74 6.53 -51.93 -0.34 0.40 16 48 H 0.06 0.55 7.10 -51.93 -0.37 0.18 16 49 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 LS Contribution 401.51 15.07 6.05 6.05 Total: -1.00 -43.38 401.51 -10.71 -54.09 By element: Atomic # 1 Polarization: 25.64 SS G_CDS: -10.56 Total: 15.08 kcal Atomic # 6 Polarization: 25.64 SS G_CDS: -2.26 Total: 23.38 kcal Atomic # 7 Polarization: -49.57 SS G_CDS: -0.15 Total: -49.72 kcal Atomic # 8 Polarization: -46.29 SS G_CDS: -1.50 Total: -47.78 kcal Atomic # 16 Polarization: 1.21 SS G_CDS: -2.31 Total: -1.10 kcal Total LS contribution 6.05 Total: 6.05 kcal Total: -43.38 -10.71 -54.09 kcal The number of atoms in the molecule is 49 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300024358185.mol2 50 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 160.227 kcal (2) G-P(sol) polarization free energy of solvation -43.378 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.849 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.714 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.092 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.135 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.34 seconds